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RbNaZn2Ge4(O5F)2

Alexandria ALEX

Alex-ID: agm010286715 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbNaZn2Ge4(O5F)2
Alex-ID
agm010286715
Elements
6
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.40
ų
Cell a
5.5521
Å
Cell b
5.5521
Å
Cell c
11.1402
Å
α angle
84.27
°
β angle
95.73
°
γ angle
60.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaZn2Ge4(O5F)2
Rb
1.00 · 5.0%
Na
1.00 · 5.0%
Zn
2.00 · 10.0%
Ge
4.00 · 20.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2391
eV/atom
Corrected total energy
-120.5177
eV
Raw total energy
-113.4948
eV

Electronic Structure

Indirect band gap
2.4237
eV
Direct band gap
2.4400
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E4F10_0_spg12

Decomposition

Na4Ge9O20 Zn2GeO4 Rb2Ge4O9 NaF Rb2GeF6

Computed at

2024-12-19 11:24:42

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010286715).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010286715
data_agm010286715
_cell_length_a     5.55212
_cell_length_b     5.55212
_cell_length_c     11.14022
_cell_angle_alpha  84.27054
_cell_angle_beta   95.72946
_cell_angle_gamma  60.31762
_cell_volume       292.39841
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.66631 0.66631 0.50000 1.00000
  Zn2 Zn 0.33369 0.33369 0.50000 1.00000
  Ge1 Ge 0.07758 0.26185 0.76366 1.00000
  Ge2 Ge 0.26185 0.07758 0.23634 1.00000
  Ge3 Ge 0.73815 0.92242 0.76366 1.00000
  Ge4 Ge 0.92242 0.73815 0.23634 1.00000
  O1 O 0.67134 0.96830 0.60524 1.00000
  O2 O 0.97830 0.02170 0.82754 1.00000
  O3 O 0.89815 0.56193 0.83602 1.00000
  O4 O 0.10185 0.43807 0.16398 1.00000
  O5 O 0.32866 0.03170 0.39476 1.00000
  O6 O 0.02170 0.97830 0.17246 1.00000
  O7 O 0.03170 0.32866 0.60524 1.00000
  O8 O 0.56193 0.89815 0.16398 1.00000
  O9 O 0.96830 0.67134 0.39476 1.00000
  O10 O 0.43807 0.10185 0.83602 1.00000
  F1 F 0.59650 0.40350 0.39562 1.00000
  F2 F 0.40350 0.59650 0.60438 1.00000
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